1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C21H18ClFN4OS — CID 135663219

About 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135663219) has the molecular formula C21H18ClFN4OS and a molecular weight of 428.92 g/mol. Its IUPAC name is 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 135663219
• Molecular Formula: C21H18ClFN4OS
• Molecular Weight: 428.92 g/mol
• Exact Mass: 428.09
• IUPAC Name: 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccccc1F
• InChI: InChI=1S/C21H18ClFN4OS/c1-12-18(13(2)28)19(15-8-4-6-10-17(15)23)27-20(24-12)25-21(26-27)29-11-14-7-3-5-9-16(14)22/h3-10,19H,11H2,1-2H3,(H,24,25,26)
• InChIKey: LAIYZTSYYHTSCL-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.92
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135663219) is 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccccc1F.

What is the InChIKey of 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is LAIYZTSYYHTSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4OS/c1-12-18(13(2)28)19(15-8-4-6-10-17(15)23)27-20(24-12)25-21(26-27)29-11-14-7-3-5-9-16(14)22/h3-10,19H,11H2,1-2H3,(H,24,25,26).

What are the key properties of 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 428.92 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135663219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).